ethyl 1-[6-ethyl-3-(4-methylphenyl)sulfonyl-quinolin-1-ium-4-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[6-ethyl-3-(4-methylphenyl)sulfonyl-quinolin-1-ium-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[6-ethyl-3-(p-tolylsulfonyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-ethyl-3-(4-methylphenyl)sulfonyl-4-quinolin-1-iumyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-ethyl-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]piperidine-4-carboxylate Traditional Name: 1-(6-ethyl-3-tosyl-quinolin-1-ium-4-yl)isonipecotic acid ethyl ester Formula: C26H31N2O4S+ MolecularWeight: 467.60034

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=C(C=C3)C)N4CCC(CC4)C(=O)OCC

Isomeric SMILES

CCC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=C(C=C3)C)N4CCC(CC4)C(=O)OCC

InChI

InChI=1S/C26H30N2O4S/c1-4-19-8-11-23-22(16-19)25(28-14-12-20(13-15-28)26(29)32-5-2)24(17-27-23)33(30,31)21-9-6-18(3)7-10-21/h6-11,16-17,20H,4-5,12-15H2,1-3H3/p+1